1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea

C18H23FN3OS+ — CID 8787990

IUPAC1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
SMILESFc1ccccc1NC(=S)NC[C@@H](c1ccco1)[NH+]1CCCCC1
InChIInChI=1S/C18H22FN3OS/c19-14-7-2-3-8-15(14)21-18(24)20-13-16(17-9-6-12-23-17)22-10-4-1-5-11-22/h2-3,6-9,12,16H,1,4-5,10-11,13H2,(H2,20,21,24)/p+1/t16-/m0/s1
InChIKeyNDVGEINTIHKSFL-INIZCTEOSA-O
MW348.47 g/mol
LogP2.52
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea

1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea (PubChem CID 8787990) has the molecular formula C18H23FN3OS+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
PubChem CID8787990
Molecular FormulaC18H23FN3OS+
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
SMILESFc1ccccc1NC(=S)NC[C@@H](c1ccco1)[NH+]1CCCCC1
InChIInChI=1S/C18H22FN3OS/c19-14-7-2-3-8-15(14)21-18(24)20-13-16(17-9-6-12-23-17)22-10-4-1-5-11-22/h2-3,6-9,12,16H,1,4-5,10-11,13H2,(H2,20,21,24)/p+1/t16-/m0/s1
InChIKeyNDVGEINTIHKSFL-INIZCTEOSA-O
XLogP2.52
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 7831866
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,2-diphenylacetamide
CID 2470246
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 7162992
N-[2-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 2565002

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea (CID 8787990) is 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea is Fc1ccccc1NC(=S)NC[C@@H](c1ccco1)[NH+]1CCCCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
The InChIKey is NDVGEINTIHKSFL-INIZCTEOSA-O. The full InChI is InChI=1S/C18H22FN3OS/c19-14-7-2-3-8-15(14)21-18(24)20-13-16(17-9-6-12-23-17)22-10-4-1-5-11-22/h2-3,6-9,12,16H,1,4-5,10-11,13H2,(H2,20,21,24)/p+1/t16-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea?
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea has a molecular weight of 348.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea is sourced from PubChem (CID 8787990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).